GENERAL INFO

Title: 000273414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23ClN2O8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2135.49770928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6793 -2.1619 -2.7914 3.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3418 -212.6124 -225.4184 -7.8266 -43.2318 16.2420

JOB |

Energies

Energy Value Units
SCF Done: -2135.49769726 Eh
Zero-point correction 0.439503 Eh
Thermal correction to Energy 0.471724 Eh
Thermal correction to Enthalpy 0.472668 Eh
Thermal correction to Gibbs Free Energy 0.373346 Eh
Sum of electronic and zero-point Energies -2135.058194 Eh
Sum of electronic and thermal Energies -2135.025973 Eh
Sum of electronic and thermal Enthalpies -2135.025029 Eh
Sum of electronic and thermal Free Energies -2135.124351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6084 3.4133 -1.0252 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2088 -202.2839 -236.3534 -28.8872 31.8261 1.4885

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